2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol

C12H11BrF2N2O3 — CID 167941152

IUPAC2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2c(Br)cccc2OC(F)F)no1
InChIInChI=1S/C12H11BrF2N2O3/c1-12(2,18)10-16-9(17-20-10)8-6(13)4-3-5-7(8)19-11(14)15/h3-5,11,18H,1-2H3
InChIKeyXSECHOYTNMEDKM-UHFFFAOYSA-N
MW349.13 g/mol
LogP3.33
Rot. Bonds4

About 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol

2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 167941152) has the molecular formula C12H11BrF2N2O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID167941152
Molecular FormulaC12H11BrF2N2O3
Molecular Weight349.13 g/mol
Exact Mass347.99
IUPAC Name2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2c(Br)cccc2OC(F)F)no1
InChIInChI=1S/C12H11BrF2N2O3/c1-12(2,18)10-16-9(17-20-10)8-6(13)4-3-5-7(8)19-11(14)15/h3-5,11,18H,1-2H3
InChIKeyXSECHOYTNMEDKM-UHFFFAOYSA-N
XLogP3.33
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 167941152) is 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol is CC(C)(O)c1nc(-c2c(Br)cccc2OC(F)F)no1.
What is the InChIKey of 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is XSECHOYTNMEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O3/c1-12(2,18)10-16-9(17-20-10)8-6(13)4-3-5-7(8)19-11(14)15/h3-5,11,18H,1-2H3.
What are the key properties of 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 349.13 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 167941152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).